Summary

IMPPAT Phytochemical identifier: IMPHY005370

Phytochemical name: Momilactone A

Synonymous chemical names:
momilactone a

External chemical identifiers:
CID:162644, ChEMBL:CHEMBL2271029, ChEBI:49191, SureChEMBL:SCHEMBL2808327

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CCC(=O)[C@@]4(C(=O)O3)C)C1

InChI:
InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1

InChIKey:
MPHXYQVSOFGNEN-JGHPTVLTSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)CCC=O)[C@@]6C=O)O9))C)))))))))C6

Functional groups:
C=CC, CC(C)=CC, CC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3CCCCC3=CC3OC(=O)C1C32

Scaffold Graph/Node level:
OC1CCC2C3CCCCC3CC3OC(O)C1C32

Scaffold Graph level:
CC1CCC2C3CCCCC3CC3CC(C)C1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.27

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Chemical structure download